Chlorine in PDB 4qz1: Ycp BETA5-M45T Mutant in Complex with the Epoxyketone Inhibitor Onx 0914

All present enzymatic activity of Ycp BETA5-M45T Mutant in Complex with the Epoxyketone Inhibitor Onx 0914:
3.4.25.1;

The structure of Ycp BETA5-M45T Mutant in Complex with the Epoxyketone Inhibitor Onx 0914, PDB code: 4qz1 was solved by E.M.Huber, W.Heinemeyer, M.Groll, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 3.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	137.180, 298.800, 146.830, 90.00, 113.02, 90.00
R / Rfree (%)	17.6 / 21.6

The structure of Ycp BETA5-M45T Mutant in Complex with the Epoxyketone Inhibitor Onx 0914 also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Ycp BETA5-M45T Mutant in Complex with the Epoxyketone Inhibitor Onx 0914 (pdb code 4qz1). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Ycp BETA5-M45T Mutant in Complex with the Epoxyketone Inhibitor Onx 0914, PDB code: 4qz1:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Ycp BETA5-M45T Mutant in Complex with the Epoxyketone Inhibitor Onx 0914


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Ycp BETA5-M45T Mutant in Complex with the Epoxyketone Inhibitor Onx 0914 within 5.0Å range: probe atom residue distance (Å) B Occ G:Cl301 b:66.3 occ:1.00 OH H:TYR69 2.9 59.5 1.0 NH1 G:ARG111 3.0 56.5 1.0 OD1 G:ASN114 3.2 61.2 1.0 CD G:ARG111 3.6 56.9 1.0 CE2 H:TYR69 3.7 55.2 1.0 CZ H:TYR69 3.7 56.6 1.0 CB G:ASN114 3.7 61.1 1.0 CG G:ASN114 3.9 62.8 1.0 CZ G:ARG111 4.1 56.2 1.0 NE G:ARG111 4.3 55.3 1.0 CA G:ARG111 4.6 59.0 1.0 O G:ARG111 4.8 61.9 1.0 CG G:ARG111 4.9 56.6 1.0 CB G:ARG111 5.0 57.6 1.0

Chlorine binding site 2 out of 2 in the Ycp BETA5-M45T Mutant in Complex with the Epoxyketone Inhibitor Onx 0914


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Ycp BETA5-M45T Mutant in Complex with the Epoxyketone Inhibitor Onx 0914 within 5.0Å range: probe atom residue distance (Å) B Occ U:Cl301 b:59.0 occ:1.00 OH V:TYR69 3.0 55.9 1.0 NH1 U:ARG111 3.0 63.5 1.0 OD1 U:ASN114 3.2 65.7 1.0 CB U:ASN114 3.7 62.8 1.0 CE2 V:TYR69 3.7 56.3 1.0 CD U:ARG111 3.8 60.6 1.0 CZ V:TYR69 3.8 58.3 1.0 CG U:ASN114 3.8 65.7 1.0 CZ U:ARG111 4.1 62.5 1.0 NE U:ARG111 4.4 60.4 1.0 CA U:ARG111 4.8 63.4 1.0 O U:ARG111 4.9 62.6 1.0 OD2 O:ASP87 5.0 80.9 1.0

E.M.Huber, W.Heinemeyer, M.Groll. Bortezomib-Resistant Mutant Proteasomes: Structural and Biochemical Evaluation with Carfilzomib and Onx 0914. Structure 2015.
ISSN: ISSN 0969-2126
PubMed: 25599643
DOI: 10.1016/J.STR.2014.11.019